1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole

C30H21N3S — CID 57414912

IUPAC1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2cc3ccccc3c3ccccc23)nn1
InChIInChI=1S/C30H21N3S/c1-19(20-14-15-30-27(16-20)25-12-6-7-13-29(25)34-30)33-18-28(31-32-33)26-17-21-8-2-3-9-22(21)23-10-4-5-11-24(23)26/h2-19H,1H3
InChIKeyDEMWZBXNOBYJNY-UHFFFAOYSA-N
MW455.59 g/mol
LogP8.23
Rot. Bonds3

About 1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole

1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole (PubChem CID 57414912) has the molecular formula C30H21N3S and a molecular weight of 455.59 g/mol. Its IUPAC name is 1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole.

Molecular Properties

Compound Name1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole
PubChem CID57414912
Molecular FormulaC30H21N3S
Molecular Weight455.59 g/mol
Exact Mass455.15
IUPAC Name1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2cc3ccccc3c3ccccc23)nn1
InChIInChI=1S/C30H21N3S/c1-19(20-14-15-30-27(16-20)25-12-6-7-13-29(25)34-30)33-18-28(31-32-33)26-17-21-8-2-3-9-22(21)23-10-4-5-11-24(23)26/h2-19H,1H3
InChIKeyDEMWZBXNOBYJNY-UHFFFAOYSA-N
XLogP8.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole?
The IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole (CID 57414912) is 1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole.
What is the SMILES notation for 1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole?
The canonical SMILES for 1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole is CC(c1ccc2sc3ccccc3c2c1)n1cc(-c2cc3ccccc3c3ccccc23)nn1.
What is the InChIKey of 1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole?
The InChIKey is DEMWZBXNOBYJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3S/c1-19(20-14-15-30-27(16-20)25-12-6-7-13-29(25)34-30)33-18-28(31-32-33)26-17-21-8-2-3-9-22(21)23-10-4-5-11-24(23)26/h2-19H,1H3.
What are the key properties of 1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole?
1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole has a molecular weight of 455.59 g/mol, XLogP of 8.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-dibenzothiophen-2-ylethyl)-4-phenanthren-9-yltriazole is sourced from PubChem (CID 57414912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).